Information card for entry 7005714

Structure parameters

• Formula: C18 H28 Cl3 Fe N11 O12
• Calculated formula: C18 H28 Cl3 Fe N11 O12
• SMILES: [NH4+].N12CC[N]3=Cc4[n](cc[nH]4)[Fe]453([N](CC1)=Cc1[n]4cc[nH]1)[N](CC2)=Cc1[n]5cc[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Supramolecular assemblies prepared from an iron(II) tripodal imidazole complex. A molecular scaffolding for the self assembly of icosahedral complexes of K+, Rb+, Cs+ and NH4+ cations
• Authors of publication: Brewer, Greg; Butcher, Ray J.; Viragh, Carol; White, Genevieve
• Journal of publication: Dalton Transactions
• Year of publication: 2007
• Journal issue: 37
• Pages of publication: 4132
• a: 13.5873 ± 0.0004 Å
• b: 13.5873 ± 0.0004 Å
• c: 9.3764 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1499.11 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No